Details of the Drug

General Information of Drug (ID: DM18DY6)

Drug Name
PMID28092474-Compound-33g
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 369.3
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C18H16FN5O3
IUPAC Name
3-fluoro-N-hydroxy-4-[[(3-methoxypyridin-2-yl)-pyrazin-2-ylamino]methyl]benzamide
Canonical SMILES
COC1=C(N=CC=C1)N(CC2=C(C=C(C=C2)C(=O)NO)F)C3=NC=CN=C3
InChI
InChI=1S/C18H16FN5O3/c1-27-15-3-2-6-22-17(15)24(16-10-20-7-8-21-16)11-13-5-4-12(9-14(13)19)18(25)23-26/h2-10,26H,11H2,1H3,(H,23,25)
InChIKey
APGUTSIVBNKJKQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
117703541
TTD ID
D08GBR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone deacetylase 1 (HDAC1) TT6R7JZ HDAC1_HUMAN Inhibitor [1]
Histone deacetylase 6 (HDAC6) TT5ZKDI HDAC6_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Histone deacetylase 1 (HDAC1) DTT HDAC1 1.54E-06 0.66 4.44
Histone deacetylase 6 (HDAC6) DTT HDAC6 6.91E-02 0.27 0.79
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Novel histone deacetylase 6 (HDAC6) selective inhibitors: a patent evaluation (WO2014181137).Expert Opin Ther Pat. 2017 Mar;27(3):229-236.